(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C22H31N3O5S2 — CID 88878868

IUPAC(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESO=S(=O)(C1CC=CS1)N1CCN(c2ccc(O)cc2)[C@@H](CN2[C@@H]3COC[C@H]2CC(O)C3)C1
InChIInChI=1S/C22H31N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1,3-6,9,17-19,21-22,26-27H,2,7-8,10-15H2/t17-,18+,19-,21?,22?/m1/s1
InChIKeyZCUUDYACEOEUHZ-DHIRWMJTSA-N
MW481.64 g/mol
LogP1.41
Rot. Bonds5

About (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 88878868) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID88878868
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC Name(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESO=S(=O)(C1CC=CS1)N1CCN(c2ccc(O)cc2)[C@@H](CN2[C@@H]3COC[C@H]2CC(O)C3)C1
InChIInChI=1S/C22H31N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1,3-6,9,17-19,21-22,26-27H,2,7-8,10-15H2/t17-,18+,19-,21?,22?/m1/s1
InChIKeyZCUUDYACEOEUHZ-DHIRWMJTSA-N
XLogP1.41
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 88878868) is (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is O=S(=O)(C1CC=CS1)N1CCN(c2ccc(O)cc2)[C@@H](CN2[C@@H]3COC[C@H]2CC(O)C3)C1.
What is the InChIKey of (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is ZCUUDYACEOEUHZ-DHIRWMJTSA-N. The full InChI is InChI=1S/C22H31N3O5S2/c26-20-5-3-16(4-6-20)24-8-7-23(32(28,29)22-2-1-9-31-22)12-19(24)13-25-17-10-21(27)11-18(25)15-30-14-17/h1,3-6,9,17-19,21-22,26-27H,2,7-8,10-15H2/t17-,18+,19-,21?,22?/m1/s1.
What are the key properties of (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 481.64 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 88878868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).